PUBCHEM-ZINC06031114

MMsINC code: MMs03503644

• Type: Neutral
• Formula: C₁₅H₂₂O₄
• SMILES: OC12C(CC=C(C)C1O)C(CCC2C(C(O)=O)=C)C
• InChI: InChI=1/C15H22O4/c1-8-4-7-12(10(3)14(17)18)15(19)11(8)6-5-9(2)13(15)16/h5,8,11-13,16,19H,3-4,6-7H2,1-2H3,(H,17,18)/t8-,11+,12+,13-,15-/m1/s1

Potential Energy
Epot(MMFF94)=88.8357 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 266.337 g/mol
• logS: -1.65628
• SlogP: 1.7315
• Reactive groups: 0

Topological Properties

• Globularity: 0.367265
• Sterimol/B1: 2.72254
• Sterimol/B2: 3.63562
• Sterimol/B3: 4.251
• Sterimol/B4: 7.19648
• Sterimol/L: 11.4835

Surface and Volume Properties

• Accessible surface: 451.524
• Positive charged surface: 304.495
• Negative charged surface: 147.028
• Volume: 259.75
• Hydrophobic surface: 277.402
• Hydrophilic surface: 174.122

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1